4-[(3-chlorophenyl)methyliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one

C12H9ClF3N3O — CID 4205194

IUPAC4-[(3-chlorophenyl)methyliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(C(F)(F)F)c1/C=N/Cc1cccc(Cl)c1
InChIInChI=1S/C12H9ClF3N3O/c13-8-3-1-2-7(4-8)5-17-6-9-10(12(14,15)16)18-19-11(9)20/h1-4,6H,5H2,(H2,18,19,20)/b17-6+
InChIKeyZVIIPUMJSDWSNO-UBKPWBPPSA-N
MW303.67 g/mol
LogP2.99
Rot. Bonds3

About 4-[(3-chlorophenyl)methyliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one

4-[(3-chlorophenyl)methyliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (PubChem CID 4205194) has the molecular formula C12H9ClF3N3O and a molecular weight of 303.67 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methyliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
PubChem CID4205194
Molecular FormulaC12H9ClF3N3O
Molecular Weight303.67 g/mol
Exact Mass303.04
IUPAC Name4-[(3-chlorophenyl)methyliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(C(F)(F)F)c1/C=N/Cc1cccc(Cl)c1
InChIInChI=1S/C12H9ClF3N3O/c13-8-3-1-2-7(4-8)5-17-6-9-10(12(14,15)16)18-19-11(9)20/h1-4,6H,5H2,(H2,18,19,20)/b17-6+
InChIKeyZVIIPUMJSDWSNO-UBKPWBPPSA-N
XLogP2.99
TPSA61.01 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.67
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chlorophenyl)methyliminomethyl]phenol
CID 135629536
6-(3-chlorophenyl)-4-[(3,4-dihydroxyphenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one
CID 135863142
3-(3-chlorophenyl)-1,1,1-trifluoropropan-2-one
CID 15113984
2-[(3-chlorophenyl)methyliminomethyl]-4-methoxyphenol
CID 135595429
lithium (3-chlorophenyl)methylazanide
CID 142040890
(3-chlorophenyl)methanesulfonyl chloride
CID 2757802
(2S)-3-(3-chlorophenyl)-1,1,1-trifluoropropan-2-ol
CID 94905409
(3-chlorophenyl)methylsulfanyl sulfate
CID 23326317
1-chloro-3-(2,2,2-tribromoethyl)benzene
CID 54491677
5-methyl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]-1,2-dihydropyrazol-3-one
CID 1485847
3-[(3,5-dichlorophenyl)methyliminomethyl]benzoic acid
CID 58307548
4-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
CID 159683630

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methyliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(3-chlorophenyl)methyliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (CID 4205194) is 4-[(3-chlorophenyl)methyliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(3-chlorophenyl)methyliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(3-chlorophenyl)methyliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is O=c1[nH][nH]c(C(F)(F)F)c1/C=N/Cc1cccc(Cl)c1.
What is the InChIKey of 4-[(3-chlorophenyl)methyliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The InChIKey is ZVIIPUMJSDWSNO-UBKPWBPPSA-N. The full InChI is InChI=1S/C12H9ClF3N3O/c13-8-3-1-2-7(4-8)5-17-6-9-10(12(14,15)16)18-19-11(9)20/h1-4,6H,5H2,(H2,18,19,20)/b17-6+.
What are the key properties of 4-[(3-chlorophenyl)methyliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
4-[(3-chlorophenyl)methyliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one has a molecular weight of 303.67 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methyliminomethyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 4205194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).